We have investigated the performance of eight popular density functionals, four of which are
“standard” functionals not including dispersion (B3LYP, BP86, PBE, and TPSS) and four of …

Ruthenium (II)–arene complexes have gained significant research interest due to their
possible application in cancer therapy. In this contribution two new complexes are …

The second-generation Grubbs catalyst contains N-heterocyclic carbene (NHC) coordinated
to Ru center. Various such complexes have been employed as catalysts for the olefin …

Conjugated polymers are attractive components for plastic electronics, but their structural
defects, low solubility and batch-to-batch variation—mainly in terms of molecular weight and …

Abstract π-Conjugated polymers (CPs) have broad applications in high-performance
optoelectronics, energy storage, sensors and biomedicine. However, developing green and …

Kempe et al. and Milstein et al. have recently advanced the dehydrogenative coupling
methodology to synthesize pyrroles from secondary alcohols (eg, 3) and β-amino alcohols …

Herein, theoretical study on the adsorption and detection of hydroxymethanesulfonate (HMS-
CH 3 O 4 S) gas onto the surfaces of transition metal dopedfullerene: C23Cr, C23Fe, C23Ni …

Plastics are indispensable in modern society, but are non-sustainable resources, releasing
hazardous chemicals during their service life, and post-disposal issues make traditional …

The mechanism and origins of Z-selectivity in olefin metathesis with chelated Ru catalysts
were explored using density functional theory. The olefin approaches from the “side” …

We report a ruthenium complex containing an N, N′-diimine ligand for the selective
decomposition of formic acid to H2 and CO2 in water in the absence of any organic …